5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

C14H12Br2OS — CID 104543596

IUPAC5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(C(Br)c2cc(Br)cc3c2OCC3)s1
InChIInChI=1S/C14H12Br2OS/c1-8-2-3-12(18-8)13(16)11-7-10(15)6-9-4-5-17-14(9)11/h2-3,6-7,13H,4-5H2,1H3
InChIKeyBMAWKNGSAUGTQA-UHFFFAOYSA-N
MW388.12 g/mol
LogP5.24
Rot. Bonds2

About 5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543596) has the molecular formula C14H12Br2OS and a molecular weight of 388.12 g/mol. Its IUPAC name is 5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID104543596
Molecular FormulaC14H12Br2OS
Molecular Weight388.12 g/mol
Exact Mass385.90
IUPAC Name5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(C(Br)c2cc(Br)cc3c2OCC3)s1
InChIInChI=1S/C14H12Br2OS/c1-8-2-3-12(18-8)13(16)11-7-10(15)6-9-4-5-17-14(9)11/h2-3,6-7,13H,4-5H2,1H3
InChIKeyBMAWKNGSAUGTQA-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.12
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-methylthiophen-2-yl)methanamine
CID 104541545
7-[1-benzothiophen-2-yl(bromo)methyl]-5-bromo-2,3-dihydro-1-benzofuran
CID 104543522
5-bromo-7-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543484
5-bromo-7-[bromo-(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543584
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromo-2-methylphenyl)methanol
CID 104543001
5-bromo-7-[bromo-(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543607
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
5-bromo-7-[bromo-(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543622
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 104541898
5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543341
5-bromo-7-[bromo-(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543561
7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543958

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (CID 104543596) is 5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is Cc1ccc(C(Br)c2cc(Br)cc3c2OCC3)s1.
What is the InChIKey of 5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is BMAWKNGSAUGTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2OS/c1-8-2-3-12(18-8)13(16)11-7-10(15)6-9-4-5-17-14(9)11/h2-3,6-7,13H,4-5H2,1H3.
What are the key properties of 5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 388.12 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[bromo-(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).